3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

C26H23N3O3 — CID 11505466

IUPAC3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCc2ccccc2)[nH]1
InChIInChI=1S/C26H23N3O3/c1-17-8-5-6-13-21(17)24-28-22(15-14-18-9-3-2-4-10-18)23(29-24)25(30)27-20-12-7-11-19(16-20)26(31)32/h2-13,16H,14-15H2,1H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyDNCCKQBXYFVXBL-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.12
Rot. Bonds7

About 3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 11505466) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
PubChem CID11505466
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCc2ccccc2)[nH]1
InChIInChI=1S/C26H23N3O3/c1-17-8-5-6-13-21(17)24-28-22(15-14-18-9-3-2-4-10-18)23(29-24)25(30)27-20-12-7-11-19(16-20)26(31)32/h2-13,16H,14-15H2,1H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyDNCCKQBXYFVXBL-UHFFFAOYSA-N
XLogP5.12
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11583614
3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 174445101
benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 11599488
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11571166
ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 11620466
3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405403
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11613179
3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid
CID 18405495
(2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate
CID 87950914
3-[[2-cyclohexyl-5-(2-cyclohexylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405616
N-[3-(1,1-difluoropropyl)phenyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)-6-(2-phenylethyl)phenyl]-5-methyl-1H-imidazole-4-carboxamide
CID 175376789
3-fluoro-4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328987

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 11505466) is 3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCc2ccccc2)[nH]1.
What is the InChIKey of 3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The InChIKey is DNCCKQBXYFVXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-17-8-5-6-13-21(17)24-28-22(15-14-18-9-3-2-4-10-18)23(29-24)25(30)27-20-12-7-11-19(16-20)26(31)32/h2-13,16H,14-15H2,1H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 425.49 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylphenyl)-5-(2-phenylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11505466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).